[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] nonanoate

C36H68NO7P — CID 138279173

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] nonanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] nonanoate (PubChem CID 138279173) has the molecular formula C36H68NO7P and a molecular weight of 657.91 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] nonanoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] nonanoate
• PubChem CID: 138279173
• Molecular Formula: C36H68NO7P
• Molecular Weight: 657.91 g/mol
• Exact Mass: 657.47
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] nonanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC
• InChI: InChI=1S/C36H68NO7P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37)44-36(38)29-27-25-10-8-6-4-2/h11-12,14-15,17-18,35H,3-10,13,16,19-34,37H2,1-2H3,(H,39,40)/b12-11-,15-14-,18-17-
• InChIKey: VGHOJZLJUWJECV-IHDWIWDKSA-N
• XLogP: 9.91
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.91
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] nonanoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] nonanoate (CID 138279173) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] nonanoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] nonanoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] nonanoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] nonanoate?

The InChIKey is VGHOJZLJUWJECV-IHDWIWDKSA-N. The full InChI is InChI=1S/C36H68NO7P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37)44-36(38)29-27-25-10-8-6-4-2/h11-12,14-15,17-18,35H,3-10,13,16,19-34,37H2,1-2H3,(H,39,40)/b12-11-,15-14-,18-17-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] nonanoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] nonanoate has a molecular weight of 657.91 g/mol, XLogP of 9.91, 34 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] nonanoate is sourced from PubChem (CID 138279173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).